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--- fireball_18.02_ambertools_17 [2018/02/15 12:32]
jesus
+++ fireball_18.02_ambertools_17 [2018/03/22 19:21] (current)
@@ Line 18: / Line 18: @@
-Download AmberTools17.tar
+Download AmberTools17.tar from http://ambermd.org/
   tar -xvf AmberTools17.tar
@@ Line 30: / Line 30: @@
   cp $FIREBALLHOME/progs/QMMM/qm2/qm2_extern_fb_module.F90 $AMBERHOME/AmberTools/src/sander/
   cp $FIREBALLHOME/progs/QMMM/qm2/depend $AMBERHOME/AmberTools/src/sander/
-  cp $FIREBALLHOME/progs/QMMM/qm2/Makefile.sander.server $AMBERHOME/AmberTools/src/sander/
+  cp $FIREBALLHOME/progs/QMMM/qm2/Makefile.sander.server $AMBERHOME/AmberTools/src/sander/Makefile
   cd $AMBERHOME
   ./configure -intelmpi intel
   make
-===== Run an Example =====
+====== Run an Example ======
   cd $FIREBALLHOME/progs/QMMM/thym_qmmm
+  wget http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz
+  tar -xvf  Fdata_HCNO.tar.gz
   mpdboot
-  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progsfireball_server
+  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progs/fireball_server
-  mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c
+  mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst
-  thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst
-====== Fireball & Amber with EXTERN (ifort) ======

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